1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride

C11H18Cl2N4O — CID 119415283

IUPAC1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
SMILESCc1cnc(C(=O)N2CCCNCC2)cn1.Cl.Cl
InChIInChI=1S/C11H16N4O.2ClH/c1-9-7-14-10(8-13-9)11(16)15-5-2-3-12-4-6-15;;/h7-8,12H,2-6H2,1H3;2*1H
InChIKeyXQKXQGLOTHHLTA-UHFFFAOYSA-N
MW293.20 g/mol
LogP1.06
Rot. Bonds1

About 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride

1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride (PubChem CID 119415283) has the molecular formula C11H18Cl2N4O and a molecular weight of 293.20 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
PubChem CID119415283
Molecular FormulaC11H18Cl2N4O
Molecular Weight293.20 g/mol
Exact Mass292.09
IUPAC Name1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
SMILESCc1cnc(C(=O)N2CCCNCC2)cn1.Cl.Cl
InChIInChI=1S/C11H16N4O.2ClH/c1-9-7-14-10(8-13-9)11(16)15-5-2-3-12-4-6-15;;/h7-8,12H,2-6H2,1H3;2*1H
InChIKeyXQKXQGLOTHHLTA-UHFFFAOYSA-N
XLogP1.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methylpyrazin-2-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 30547276
(3,5-dimethylpiperazin-1-yl)-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119564341
cyclopentyl-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 38390846
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119414366
5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082
(3,5-dimethylpiperidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42910146
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
1,4-diazepan-1-yl(thiadiazol-4-yl)methanone
CID 65214276
2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 129489418
2-[1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 120950013

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride (CID 119415283) is 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride is Cc1cnc(C(=O)N2CCCNCC2)cn1.Cl.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride?
The InChIKey is XQKXQGLOTHHLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O.2ClH/c1-9-7-14-10(8-13-9)11(16)15-5-2-3-12-4-6-15;;/h7-8,12H,2-6H2,1H3;2*1H.
What are the key properties of 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride?
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride has a molecular weight of 293.20 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 119415283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).